6-bromonaphthalen-2-amine

• ChemBase ID: 63498
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: Nc1cc2ccc(Br)cc2cc1
• Canonical SMILES: Nc1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C10H8BrN/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6H,12H2
• InChIKey: UBLKHAWYJFEPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromonaphthalen-2-amine
• IUPAC Traditional name: 6-bromonaphthalen-2-amine
• Synonyms: 6-Bromo-2-naphthalenamine; 2-Amino-6-bromonaphthalene; NSC 407685; 6-Bromo-2-naphthylamine; 6-Bromonaphthalen-2-amine; 6-Bromonaphthalen-2-amine; 2-Amino-6-bromonaphthalene; 6-Bromo-naphthalen-2-ylamine

Database IDs

• CAS Number: 7499-66-3
• MDL Number: MFCD01026466
• PubChem SID: 162029237
• PubChem CID: 348404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8931313
• LogD (pH = 7.4): 2.9024293
• Log P: 2.9025493
• Molar Refractivity: 54.8314 cm^3
• Polarizability: 21.621027 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Partition Coefficient: 3.328
• Hydrophobicity(logP): 3.162

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - B685940

Used in the new synthesis of alkylsulphanylnaphthalenes and the synthesis and mesomorphic properties of novel naphthylisothiocyanates.

REFERENCES

• Lauk, u., et al.: Helv. Chim. Acta, 68, 1406 (1985)
• Collina, S., et al.: Bioorg. Med. Chem., 8, 1925 (1985)